1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine

C20H22Cl2N2O3S — CID 58393477

IUPAC1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
SMILESCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
InChIKeyOBAXAGJRJNTELH-PMACEKPBSA-N
MW441.38 g/mol
LogP3.35
Rot. Bonds4

About 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine

1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine (PubChem CID 58393477) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine.

Molecular Properties

Compound Name1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
PubChem CID58393477
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
SMILESCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1
InChIInChI=1S/C20H22Cl2N2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
InChIKeyOBAXAGJRJNTELH-PMACEKPBSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine (CID 58393477) is 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine.
What is the SMILES notation for 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The canonical SMILES for 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine is CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
The InChIKey is OBAXAGJRJNTELH-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine?
1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine has a molecular weight of 441.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine is sourced from PubChem (CID 58393477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).